1 compounds in matrix
4 best compound-target hits listed
4 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T09 | T12 | T17 | T20 |
|---|---|---|---|---|---|---|---|
|
Z31705620
[H]N(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1cccc(S(=O)(=O)N([H])[H])c1
|
0.953 | 0.864 | 4 | 0.76 | 0.91 | 0.95 | 0.83 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31705620 [H]N(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1cccc(S(=O)(=O)N([H])[H])c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -21.8514 | -0.674248 | 18 | 8 | Pose |
| Z31705620 [H]N(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1cccc(S(=O)(=O)N([H])[H])c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -25.9952 | -0.777468 | 18 | 11 | Pose |
| Z31705620 [H]N(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1cccc(S(=O)(=O)N([H])[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -16.2516 | -0.585981 | 14 | 5 | Pose |
| Z31705620 [H]N(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1cccc(S(=O)(=O)N([H])[H])c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -20.1535 | -0.719953 | 15 | 4 | Pose |